Theoretical investigation of the interaction and modulatory potential of Aronia melanocarpa phytochemicals across an AMD-associated protein panel

AMD is a multifactorial retinal disorder and remains one of the primary causes of irreversible vision loss worldwide, highlighting the urgent need for therapeutic strategies capable of targeting multiple pathological pathways simultaneously. In this study, we designed a comprehensive in silico framework was designed to explore the multi-target potential of phytochemicals derived from Aronia melanocarpa as modulators relevant to AMD pathology. A unified computational workflow integrating DFT, ADMET, docking, and molecular dynamics was applied to systematically characterize the electronic features, pharmacokinetic behavior, and molecular interaction profiles of 24 aronia-derived compounds. To enable multi-target evaluation, we selected an AMD-associated protein panel of eight key targets (KEAP1, RhoC, SAG, SIRT3, SOD2, CASP3, VEGFR2, and MMP9) representing major pathways related to oxidative stress, apoptosis, angiogenesis, extracellular matrix remodeling, and phototransduction. This study offers mechanistic insights into the interaction landscape of aronia phytochemicals and proposes a comprehensive computational strategy for identifying promising multi-target candidates with potential relevance for AMD intervention.